Information card for entry 7238940

Structure parameters

• Chemical name: diethyl[(2S*,5S*,6S*)-3-benzyl-2-methyl-4-oxo-3,4,5,6- tetrahydro-2H-2,6-methanobenzo[g][1,3]oxazocin-5-yl]phosphonate
• Formula: C23 H28 N O5 P
• Calculated formula: C23 H28 N O5 P
• Title of publication: Three-component reaction of 3-(diethoxyphosphoryl)coumarin, enolizable ketones and primary amines: Simple, stereoselective synthesis of benzo[1,3]oxazocine skeletons
• Authors of publication: Deredas, D.; Albrecht, Ł.; Maniukiewicz, W.; Wojciechowski, J.; Wolf, W. M.; Paluch, P.; Janecki, T.; Różalski, M.; Krajewska, U.; Janecka, A.; Krawczyk, H.
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 19
• Pages of publication: 6821
• a: 9.184 ± 0.001 Å
• b: 18.429 ± 0.002 Å
• c: 13.3004 ± 0.0015 Å
• α: 90°
• β: 94.728 ± 0.002°
• γ: 90°
• Cell volume: 2243.5 ± 0.4 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No